ACCESSION: MSBNK-Eawag-EQ368409
RECORD_TITLE: Norephedrine; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3684
CH$NAME: Norephedrine
CH$NAME: Phenylpropanolamine
CH$NAME: 2-amino-1-phenylpropan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H13NO
CH$EXACT_MASS: 151.09971
CH$SMILES: CC(C(C1=CC=CC=C1)O)N
CH$IUPAC: InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3
CH$LINK: CAS
14838-15-4
CH$LINK: PUBCHEM
CID:4786
CH$LINK: INCHIKEY
DLNKOYKMWOXYQA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4622
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 152.1067
MS$FOCUSED_ION: PRECURSOR_M/Z 152.107
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-014l-9200000000-c787f81fe9098f089056
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 1 51.0229 1.05
52.0308 C4H4+ 1 52.0308 1.12
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 0.18
56.0495 C3H6N+ 1 56.0495 -0.1
57.0573 C3H7N+ 1 57.0573 0.34
62.0151 C5H2+ 1 62.0151 0.14
63.023 C5H3+ 1 63.0229 0.53
65.0386 C5H5+ 1 65.0386 0.51
66.0464 C5H6+ 1 66.0464 -0.63
67.9893 C3O2+ 1 67.9893 0.14
74.0151 C6H2+ 1 74.0151 0.25
75.023 C6H3+ 1 75.0229 0.85
76.0307 C6H4+ 1 76.0308 -0.41
77.0386 C6H5+ 1 77.0386 -0.09
78.0465 C6H6+ 1 78.0464 1
79.0542 C6H7+ 1 79.0542 -0.34
80.0495 C5H6N+ 1 80.0495 -0.2
81.0335 C5H5O+ 1 81.0335 -0.26
87.023 C7H3+ 1 87.0229 1.42
89.0386 C7H5+ 1 89.0386 0.38
90.0465 C7H6+ 1 90.0464 1.09
91.0543 C7H7+ 1 91.0542 0.7
92.0495 C6H6N+ 1 92.0495 0.59
92.0621 C7H8+ 1 92.0621 0.74
93.0573 C6H7N+ 1 93.0573 0.1
95.0492 C6H7O+ 1 95.0491 0.62
102.0464 C8H6+ 1 102.0464 0.47
104.0495 C7H6N+ 1 104.0495 0.43
105.0448 C6H5N2+ 1 105.0447 0.53
114.0466 C9H6+ 1 114.0464 1.39
115.0543 C9H7+ 1 115.0542 0.81
116.0621 C9H8+ 1 116.0621 0.16
117.0574 C8H7N+ 1 117.0573 0.59
118.0651 C8H8N+ 1 118.0651 0.12
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
50.0152 1454206.6 53
51.023 4182872.5 154
52.0308 216388.1 8
53.0022 752127.6 27
53.0386 679335.4 25
53.9975 152964 5
56.0495 311706.6 11
57.0573 210756.8 7
62.0151 475760.5 17
63.023 4772527.5 176
65.0386 27010038 999
66.0464 65425.9 2
67.9893 189550.5 7
74.0151 230292.1 8
75.023 411736.7 15
76.0307 349576.5 12
77.0386 1743659 64
78.0465 561657.8 20
79.0542 189415.3 7
80.0495 63383.9 2
81.0335 175923.7 6
87.023 260205.7 9
89.0386 6426007.5 237
90.0465 311716.8 11
91.0543 26114132 965
92.0495 56507.7 2
92.0621 36533.2 1
93.0573 174584.2 6
95.0492 1746852.1 64
102.0464 627260.2 23
104.0495 1419653 52
105.0448 1557524.1 57
114.0466 168772.2 6
115.0543 12759430 471
116.0621 304090.4 11
117.0574 1403129.8 51
118.0651 1810364.1 66
//
